EasyDiffraction is a scientific software for modelling and analysis of diffraction data. Currently, EasyDiffraction covers classical 1D unpolarized neutron powder diffraction data collected using constant wavelength (CW) or time-of-flight (TOF) diffractometers.

What is EasyDiffraction for?

EasyDiffraction allows simulation of diffraction patterns based on a structural model and refinement of its parameters. For refinement, the program uses a number of fitting engines (minimizers) such as lmfit, bumps and DFO-LS.

EasyDiffraction is similar to crystallographic programs like FullProf, Jana, GSAS, ShelX, etc. Unlike these programs EasyDiffraction is based on external crystallographic libraries (calculation engines) such as CrysPy and CrysFML. This allows EasyDiffraction to cover different functionality aspects within a single, intuitive and user-friendly graphical interface. These libraries are included with the installation so there is no need to compile/install them separately.

Main features

EasyDiffraction is an open source project under the BSD-3-Clause License.

EasyDiffraction application is cross-platform, with support for Windows, macOS and Linux (Ubuntu). Its intuitive tabbed interface allows for a clear and defined data modelling and analysis workflow. There are also built-in step-by-step user guides and tutorials for new users.

Current main features of Easydiffraction:

• Support for both constant-wavelength and time-of-flight 1D unpolarized neutron powder diffraction data.
• Simulations of diffraction pattern using CrysPy and CrysFML calculation engines.
• Structure refinement (yet unstable) using aforementioned engines.
• Multiple minimization engines: lmfit, bumps and DFO-LS.
• Parameter constraints during refinement.
• Crystal structure visualizer and builder.
• Diffraction pattern viewer, including Bragg peaks and residual curve.
• Live update of calculations on parameters change.
• Input files are in CIF (Crystallographic Information File) format.
• Interactive HTML and standard PDF report generation.
• Undo/redo for both parameter changes and fitting.

Planned improvements / new functionality for EasyDiffraction:

• Improved refinement.
• Time-of-flight support using CrysFML.
• X-ray data analysis.
• Asymmetric peak shapes.
• Multiple phases and datasets.
• Combined and sequential refinement.
• Support for polarized neutron data.
• Single crystal data.
• Magnetic structure refinement.
• Pair distribution function.

Getting Started

Downloading

The official EasyDiffraction installer for Windows, macOS and Linux (Ubuntu) can be found here:

Installing

Run EasyDiffraction installer and follow the instructions.

Uninstalling

Run MaintenanceTool from the EasyDiffraction installation directory, select Remove all components and follow the instructions.

Common Issues

• On macOS, if you see the message EasyDiffractionSetup.app can't be opened because it is from an unidentified developer, do the following: In the Finder, locate the EasyDiffraction installer application, then control-click the installer icon, then choose Open from the shortcut menu and finally click Open.
• On Linux based system there can be the following error on startup: Failed to create OpenGL context for format QSurfaceFormat. This is due to a system OpenGL driver problem. Please re-install your graphics card drivers.

Contributing

We absolutely welcome contributions. EasyDiffraction is maintained by the European Spallation Source ERIC (ESS) and on a volunteer basis and thus we need to foster a community that can support user questions and develop new features to make this software a useful tool for all users while encouraging every member of the community to share their ideas.

Get in touch

For general questions or comments, please contact us at support@easydiffraction.org.

For bug reports and feature requests, please use Issue Tracker instead.